| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3230443
Max Phase: Preclinical
Molecular Formula: C25H34N2O8
Molecular Weight: 400.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC(=O)Nc1ccc(OCC(O)CNCCc2ccc(O)cc2)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C23H32N2O4.C2H2O4/c1-2-3-4-5-23(28)25-19-8-12-22(13-9-19)29-17-21(27)16-24-15-14-18-6-10-20(26)11-7-18;3-1(4)2(5)6/h6-13,21,24,26-27H,2-5,14-17H2,1H3,(H,25,28);(H,3,4)(H,5,6)
Standard InChI Key: ZPHCDQCHOOWHFT-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-1 adrenergic receptor 551 Activities
Beta-2 adrenergic receptor 158 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 400.52 | Molecular Weight (Monoisotopic): 400.2362 | AlogP: 3.48 | #Rotatable Bonds: 13 |
| Polar Surface Area: 90.82 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.32 | CX Basic pKa: 9.28 | CX LogP: 3.51 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -0.55 |
References
| 1. Rzeszotarski WJ, Gibson RE, Eckelman WC, Reba RC.. (1979) Cardioselectivity of beta-adrenoceptor blocking agents 1. 1-[(4-Hydroxyphenethyl)amino]-3-(aryloxy)propan-2-ols., 22 (6): [PMID:37339] [10.1021/jm00192a022] |
Source
Source(1):